bis[5-phenylmethoxy-1-(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)indol-3-yl] oxalate

C50H40N6O8S2 — CID 57040905

IUPACbis[5-phenylmethoxy-1-(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)indol-3-yl] oxalate
SMILESO=C(Oc1cn(C(=O)C2CSC(c3cccnc3)N2)c2ccc(OCc3ccccc3)cc12)C(=O)Oc1cn(C(=O)C2CSC(c3cccnc3)N2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C50H40N6O8S2/c57-47(39-29-65-45(53-39)33-13-7-19-51-23-33)55-25-43(37-21-35(15-17-41(37)55)61-27-31-9-3-1-4-10-31)63-49(59)50(60)64-44-26-56(48(58)40-30-66-46(54-40)34-14-8-20-52-24-34)42-18-16-36(22-38(42)44)62-28-32-11-5-2-6-12-32/h1-26,39-40,45-46,53-54H,27-30H2
InChIKeyDJEMWKVKACYKOZ-UHFFFAOYSA-N
MW917.04 g/mol
LogP8.14
Rot. Bonds12

About bis[5-phenylmethoxy-1-(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)indol-3-yl] oxalate

bis[5-phenylmethoxy-1-(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)indol-3-yl] oxalate (PubChem CID 57040905) has the molecular formula C50H40N6O8S2 and a molecular weight of 917.04 g/mol. Its IUPAC name is bis[5-phenylmethoxy-1-(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)indol-3-yl] oxalate.

Molecular Properties

Compound Namebis[5-phenylmethoxy-1-(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)indol-3-yl] oxalate
PubChem CID57040905
Molecular FormulaC50H40N6O8S2
Molecular Weight917.04 g/mol
Exact Mass916.23
IUPAC Namebis[5-phenylmethoxy-1-(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)indol-3-yl] oxalate
SMILESO=C(Oc1cn(C(=O)C2CSC(c3cccnc3)N2)c2ccc(OCc3ccccc3)cc12)C(=O)Oc1cn(C(=O)C2CSC(c3cccnc3)N2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C50H40N6O8S2/c57-47(39-29-65-45(53-39)33-13-7-19-51-23-33)55-25-43(37-21-35(15-17-41(37)55)61-27-31-9-3-1-4-10-31)63-49(59)50(60)64-44-26-56(48(58)40-30-66-46(54-40)34-14-8-20-52-24-34)42-18-16-36(22-38(42)44)62-28-32-11-5-2-6-12-32/h1-26,39-40,45-46,53-54H,27-30H2
InChIKeyDJEMWKVKACYKOZ-UHFFFAOYSA-N
XLogP8.14
TPSA164.90 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.04
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[6-[(4-fluorophenyl)methoxy]-1H-indol-3-yl]-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone
CID 10048500
N,N-dimethyl-3-(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)indole-1-carboxamide
CID 57303606
2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetic acid;dihydrochloride
CID 45260555
N,N-dimethyl-6-phenylmethoxy-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxamide;oxalic acid
CID 67809642
2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide;dihydrochloride
CID 19894077
(2R,4R)-2-(3,5-diiodo-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7567923
tert-butyl 4-[(5-phenylmethoxyindol-1-yl)methyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate
CID 67915000
tert-butyl 6-methoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate
CID 10478363
N-[2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]ethyl]acetamide
CID 10363235
N-phenyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide;dihydrochloride
CID 14881601
[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone
CID 67804027
methyl N-[6-phenylmethoxy-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carbonyl]carbamate
CID 15292740

Frequently Asked Questions

What is the IUPAC name of bis[5-phenylmethoxy-1-(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)indol-3-yl] oxalate?
The IUPAC name of bis[5-phenylmethoxy-1-(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)indol-3-yl] oxalate (CID 57040905) is bis[5-phenylmethoxy-1-(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)indol-3-yl] oxalate.
What is the SMILES notation for bis[5-phenylmethoxy-1-(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)indol-3-yl] oxalate?
The canonical SMILES for bis[5-phenylmethoxy-1-(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)indol-3-yl] oxalate is O=C(Oc1cn(C(=O)C2CSC(c3cccnc3)N2)c2ccc(OCc3ccccc3)cc12)C(=O)Oc1cn(C(=O)C2CSC(c3cccnc3)N2)c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of bis[5-phenylmethoxy-1-(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)indol-3-yl] oxalate?
The InChIKey is DJEMWKVKACYKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N6O8S2/c57-47(39-29-65-45(53-39)33-13-7-19-51-23-33)55-25-43(37-21-35(15-17-41(37)55)61-27-31-9-3-1-4-10-31)63-49(59)50(60)64-44-26-56(48(58)40-30-66-46(54-40)34-14-8-20-52-24-34)42-18-16-36(22-38(42)44)62-28-32-11-5-2-6-12-32/h1-26,39-40,45-46,53-54H,27-30H2.
What are the key properties of bis[5-phenylmethoxy-1-(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)indol-3-yl] oxalate?
bis[5-phenylmethoxy-1-(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)indol-3-yl] oxalate has a molecular weight of 917.04 g/mol, XLogP of 8.14, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-phenylmethoxy-1-(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)indol-3-yl] oxalate is sourced from PubChem (CID 57040905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).